![CAS 136581-52-7 METHYL (2S)-2-AMINO-3-[4-(DIFLUOROMETHOXY)PHENYL]PROPANOAT HYDROCHLORIDE molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/136581-52-7.gif)
CAS RN: 136581-52-7
METHYL (2S)-2-AMINO-3-[4-(DIFLUOROMETHOXY)PHENYL]PROPANOAT HYDROCHLORIDE
Product Availability
Choose a grade to view its available package options.
1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20251112 | 100mg / 250mg / 1g | Out of stock | 5-7 business days | Inquiry |
- Product code: starshine_CAS136581-52-7
- Purity/Analytical Methods: >99.0%
136581-52-7 / methyl (2S)-2-amino-3-[4-(difluoromethoxy)phenyl]propanoate;hydrochloride
Basic Information
CAS
136581-52-7
Multi CAS
No
Molecular Formula
C11H14ClF2NO3
Molecular Weight
281.680000
Exact Mass
281.063027
SMILES
COC(=O)[C@H](CC1=CC=C(C=C1)OC(F)F)N.Cl
InChI
InChI=1S/C11H13F2NO3.ClH/c1-16-10(15)9(14)6-7-2-4-8(5-3-7)17-11(12)13;/h2-5,9,11H,6,14H2,1H3;1H/t9-;/m0./s1
InChIKey
NJGSDPMUAKCGOO-FVGYRXGTSA-N
Computed Properties
Structural Parameters
Heavy atom count
18
Aromatic heavy atom count
6
Fraction Csp3
0.36
Rotatable bonds
5
H-bond acceptors
4
H-bond donors
1
Molar refractivity
64.02
TPSA
61.55
LogP / Solubility
WLOGP
1.75
MLOGP
1.55
XLogP3
1.75
Consensus LogP
1.68
Log S (ESOL)
-2.61
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.14
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.55
Class (SILICOS-IT)
Poorly soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.19
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
2
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